8-(cyclopropanecarbonyl)-1-(5-methylpyrazine-2-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one

C24H29N5O3 — CID 110201845

IUPAC8-(cyclopropanecarbonyl)-1-(5-methylpyrazine-2-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one
SMILESCc1cnc(C(=O)N2CCCN(C(=O)C3CC3)C(c3ccccc3)CC(=O)NCC2)cn1
InChIInChI=1S/C24H29N5O3/c1-17-15-27-20(16-26-17)24(32)28-11-5-12-29(23(31)19-8-9-19)21(14-22(30)25-10-13-28)18-6-3-2-4-7-18/h2-4,6-7,15-16,19,21H,5,8-14H2,1H3,(H,25,30)
InChIKeyUQPLQDLAMNNXEU-UHFFFAOYSA-N
MW435.53 g/mol
LogP2.12
Rot. Bonds3

About 8-(cyclopropanecarbonyl)-1-(5-methylpyrazine-2-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one

8-(cyclopropanecarbonyl)-1-(5-methylpyrazine-2-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one (PubChem CID 110201845) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is 8-(cyclopropanecarbonyl)-1-(5-methylpyrazine-2-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one.

Molecular Properties

Compound Name8-(cyclopropanecarbonyl)-1-(5-methylpyrazine-2-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one
PubChem CID110201845
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC Name8-(cyclopropanecarbonyl)-1-(5-methylpyrazine-2-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one
SMILESCc1cnc(C(=O)N2CCCN(C(=O)C3CC3)C(c3ccccc3)CC(=O)NCC2)cn1
InChIInChI=1S/C24H29N5O3/c1-17-15-27-20(16-26-17)24(32)28-11-5-12-29(23(31)19-8-9-19)21(14-22(30)25-10-13-28)18-6-3-2-4-7-18/h2-4,6-7,15-16,19,21H,5,8-14H2,1H3,(H,25,30)
InChIKeyUQPLQDLAMNNXEU-UHFFFAOYSA-N
XLogP2.12
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-(cyclopropanecarbonyl)-1-(4-methyl-1,3-oxazole-5-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 110201849
8-(cyclopropanecarbonyl)-1-(6-methoxypyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 110201844
1-[(2S,3aR,8aS)-4-(5-methylpyrazine-2-carbonyl)-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-1-yl]ethanone
CID 110138103
8-acetyl-1-(1-methyl-6-oxopyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 131902123
8-acetyl-1-(1-methyl-2-oxopyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 131908555
(7R)-1-(2-methylpyrimidine-4-carbonyl)-7-phenyl-1,4-diazepan-5-one
CID 95144787
(5-methylpyrazin-2-yl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 42942674
4-(2-phenylpyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 78982970
1-[(2S,4S)-2-methylpiperidine-4-carbonyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride
CID 120623924
cyclopentyl-[4-(5-methylpyrazine-2-carbonyl)piperazin-1-yl]methanone
CID 38390846
[1-(5-methylpyrazine-2-carbonyl)piperidin-4-yl]-phenylmethanone
CID 38175380
8-acetyl-7-phenyl-1-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-1,4,8-triazacycloundecan-5-one
CID 131891166

Frequently Asked Questions

What is the IUPAC name of 8-(cyclopropanecarbonyl)-1-(5-methylpyrazine-2-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one?
The IUPAC name of 8-(cyclopropanecarbonyl)-1-(5-methylpyrazine-2-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one (CID 110201845) is 8-(cyclopropanecarbonyl)-1-(5-methylpyrazine-2-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one.
What is the SMILES notation for 8-(cyclopropanecarbonyl)-1-(5-methylpyrazine-2-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one?
The canonical SMILES for 8-(cyclopropanecarbonyl)-1-(5-methylpyrazine-2-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one is Cc1cnc(C(=O)N2CCCN(C(=O)C3CC3)C(c3ccccc3)CC(=O)NCC2)cn1.
What is the InChIKey of 8-(cyclopropanecarbonyl)-1-(5-methylpyrazine-2-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one?
The InChIKey is UQPLQDLAMNNXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-17-15-27-20(16-26-17)24(32)28-11-5-12-29(23(31)19-8-9-19)21(14-22(30)25-10-13-28)18-6-3-2-4-7-18/h2-4,6-7,15-16,19,21H,5,8-14H2,1H3,(H,25,30).
What are the key properties of 8-(cyclopropanecarbonyl)-1-(5-methylpyrazine-2-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one?
8-(cyclopropanecarbonyl)-1-(5-methylpyrazine-2-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one has a molecular weight of 435.53 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclopropanecarbonyl)-1-(5-methylpyrazine-2-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one is sourced from PubChem (CID 110201845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).